10951514
  -OEChem-04232409113D

 58 61  0     1  0  0  0  0  0999 V2000
    2.8694    1.7990   -1.3980 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.8112   -0.8802   -0.6285 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2230    2.6726   -0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    3.9858    2.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    1.5864    2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    2.5464   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -4.0654    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -1.9493    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.3474   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    2.5216   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.7596   -2.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   -0.2676    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -1.4330   -1.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    0.8936   -0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.9356    3.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.6098   -1.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    0.1384   -1.4252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -1.8164   -2.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.8009   -3.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    2.8321    2.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7846    1.6808    1.7549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2261    3.0777    0.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3140    2.0394    0.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222   -2.3834    2.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0372    2.2640    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223   -2.2322    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -2.6903    2.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3608   -2.5214    3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -1.5458    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.0703   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.4444   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -0.8543   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.8242   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.8497   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    2.6225    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    0.7309    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    4.1392    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    2.7536    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -3.4405    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    2.5240    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.1961    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -1.1806    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.8261    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -2.1114    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -3.4741    4.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.8488    4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.9187    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -0.4784    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -1.6940    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.4681    3.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    4.7149    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    0.9217    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -4.3231    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.8745   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    2.5348    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -3.4952   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -2.8090   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    0.3208   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 51  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8 29  1  0  0  0  0
 10 55  1  0  0  0  0
 12 58  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 15 47  1  0  0  0  0
 16 31  2  0  0  0  0
 16 32  1  0  0  0  0
 17 30  2  0  0  0  0
 17 34  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  2  0  0  0  0
 19 33  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10951514

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
132
144
47
79
38
73
66
153
18
110
61
164
116
130
124
149
25
160
94
147
92
2
135
43
109
22
49
68
131
118
11
62
99
166
57
71
157
120
152
142
126
107
165
97
114
95
100
162
161
158
125
32
16
67
63
123
64
35
122
50
145
167
39
134
121
102
83
106
148
85
28
54
76
41
115
5
90
46
112
119
75
20
163
155
150
108
141
82
103
137
98
59
40
129
117
55
113
86
156
17
101
3
154
74
45
72
84
140
87
23
104
139
96
80
105
159
51
128
27
143
34
13
4
65
29
111
42
77
69
133
48
24
89
88
151
81
31
12
33
36
78
127
44
91
19
26
136
21
6
8
14
7
60
146
93
30
37
52
70
53
15
58
10
138
56
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.51
10 -0.77
11 -0.7
12 -0.77
13 -0.7
14 0.05
15 -0.9
16 -0.57
17 -0.57
18 -0.62
19 -0.9
2 1.51
20 0.28
21 0.28
22 0.28
23 0.54
24 0.27
25 0.28
27 0.28
28 0.27
29 0.28
3 -0.56
30 0.11
31 0.04
32 0.23
33 0.41
34 0.47
4 -0.68
47 0.36
5 -0.68
50 0.4
51 0.4
52 0.15
53 0.4
54 0.15
55 0.5
56 0.4
57 0.4
58 0.5
6 -0.55
7 -0.68
8 -0.55
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 cation
1 15 donor
1 19 cation
1 19 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
3 14 16 31 cation
3 14 17 30 cation
3 17 18 34 cation
5 14 16 30 31 32 rings
5 15 24 26 27 28 rings
5 3 20 21 22 23 rings
6 17 18 30 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00A71B5A00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4304

> <PUBCHEM_FEATURE_SELFOVERLAP>
112.295

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 12817445363730615891
12539773 59 18268420248731779841
12788726 201 18130518499454114036
14856354 85 16240122316948684923
15297060 5 17199374898587491529
15403338 16 17319022628772720801
20587220 17 16977610421848880627
20600515 1 17334434607375159831
20764821 26 17615122626018466938
238 59 17458058227451265698
35225 105 17610670514227217971
4409770 3 16895113011854537804
469060 322 17537130594095121090

> <PUBCHEM_SHAPE_MULTIPOLES>
612.95
6.81
4.74
3.87
4.05
0.18
0.42
0
-4.01
-0.15
3.2
-1.52
-2.09
-3.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1273.249

> <PUBCHEM_SHAPE_VOLUME>
351.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$